(2R,6R)-4-(1,1-dioxo-1λ6-thiane-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 501154
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCS(=O)(=O)CC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H21NO6S/c20-16(12-5-7-26(23,24)8-6-12)19-9-14-13-3-1-2-4-15(13)25-11-18(14,10-19)17(21)22/h1-4,12,14H,5-11H2,(H,21,22)/t14-,18-/m1/s1
• InChIKey: KHAKCDBOEVVPJD-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-4-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7131886
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.149802
• LogD (pH = 7.4): -3.663826
• Log P: -0.36369795
• Molar Refractivity: 93.0356 cm^3
• Polarizability: 36.92951 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.74
• LOG S: -2.6
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 2